Density functional theory investigation of the diffusion and recombination of H on a graphite surface

The H + H recombination in molecular hydrogen on graphite occurring according to the Langmuir–Hinshelwood (LH) mechanism is studied in the framework of density functional theory. Graphite was modeled by a single layer cluster and the activation energies were computed for H diffusion and for LH recom...

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Bibliographic Details
Published in:Chemical physics letters 2003-01, Vol.368 (5), p.609-615
Main Authors: Ferro, Y., Marinelli, F., Allouche, A.
Format: Article
Language:English
Subjects:
Chemistry
Exact sciences and technology
General and physical chemistry
General, apparatus
Surface and interface chemistry
Surface physical chemistry
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Summary:The H + H recombination in molecular hydrogen on graphite occurring according to the Langmuir–Hinshelwood (LH) mechanism is studied in the framework of density functional theory. Graphite was modeled by a single layer cluster and the activation energies were computed for H diffusion and for LH recombination. The influence of the neglected under- and above-lying layers is discussed below for the in-bulk recombination. The occurrence of this mechanism under thermal desorption spectroscopy (TDS) experimental condition is discussed and compared with the well-known Eley–Rideal recombination mechanism. We conclude that the LH pathway must certainly play an important part in TDS experiments.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(02)01908-5